N-(3,4-dimethylphenyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 725907
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(n(nc1)CC)C)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N4/c1-5-24-17(4)18(12-21-24)13-23-10-6-7-20(14-23)22-19-9-8-15(2)16(3)11-19/h8-9,11-12,20,22H,5-7,10,13-14H2,1-4H3
• InChIKey: ROWBJQWQWDSWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7836648
• LogD (pH = 7.4): 2.53382
• Log P: 3.6657782
• 摩尔折射率: 114.9788 cm^3
• 极化性: 38.62958 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.81
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4